Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


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Molecular Formula: C9H13N3O5

Natural Isotopic Abundance Mass: 243.2166200000

Mono-Isotopic Molecular Masses:

  • C12N14: 243.085520543
  • C13N14: 252.115714084
  • C12N15: 246.076625223
  • C13N15: 255.1068187632

InChI string: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

IUPAC: 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

PubChem Compound (CID): 6175
KEGG Compound ID: C00475
CAS Registry number: 4395-95-3 65-46-3
ChEBI: 17562
NSC: 20258
EINECS: 200-610-9

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,